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ASINEX-ZINC04966152

 MMsINC code: MMs00415011
Type: Neutral
Formula: C18H21N5O2
SMILES:   O=C(Nc1ccc(NC(=O)C)cc1)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C18H21N5O2/c1-13(24)21-15-5-7-16(8-6-15)22-17(25)14-4-2-11-23(12-14)18-19-9-3-10-20-18/h3,5-10,14H,2,4,11-12H2,1H3,(H,21,24)(H,22,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.399 g/mol  logS: -3.33163  SlogP: 2.2901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396358  Sterimol/B1: 3.67513  Sterimol/B2: 3.69423  Sterimol/B3: 4.86889
  Sterimol/B4: 5.57154  Sterimol/L: 19.5973 
 
 Surface and Volume Properties
  Accessible surface: 611.385  Positive charged surface: 444.792  Negative charged surface: 166.593  Volume: 322.375
  Hydrophobic surface: 498.452  Hydrophilic surface: 112.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.